ChemSpider 2D Image | 3-[(1S,3S,8S,10R)-10-(2,3-Dihydroxy-3-methylbutyl)-3-(2-hydroxy-2-propanyl)-9,9-dimethyl-8-(2-methylbutanoyl)-7,12-dioxo-4-oxatricyclo[6.3.1.0~1,5~]dodec-5-en-6-yl]hexanoic acid | C32H50O9

3-[(1S,3S,8S,10R)-10-(2,3-Dihydroxy-3-methylbutyl)-3-(2-hydroxy-2-propanyl)-9,9-dimethyl-8-(2-methylbutanoyl)-7,12-dioxo-4-oxatricyclo[6.3.1.01,5]dodec-5-en-6-yl]hexanoic acid

  • Molecular FormulaC32H50O9
  • Average mass578.734 Da
  • Monoisotopic mass578.345459 Da
  • ChemSpider ID9759814

  • defined stereocentres - 4 of 7 defined stereocentres

More details:

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3-[(1S,3S,8S,10R)-10-(2,3-Dihydroxy-3-methylbutyl)-3-(2-hydroxy-2-propanyl)-9,9-dimethyl-8-(2-methylbutanoyl)-7,12-dioxo-4-oxatricyclo[6.3.1.01,5]dodec-5-en-6-yl]hexanoic acid [ACD/IUPAC Name]
3-[(1S,3S,8S,10R)-10-(2,3-Dihydroxy-3-methylbutyl)-3-(2-hydroxy-2-propanyl)-9,9-dimethyl-8-(2-methylbutanoyl)-7,12-dioxo-4-oxatricyclo[6.3.1.01,5]dodec-5-en-6-yl]hexansäure [German] [ACD/IUPAC Name]
3-[(1S,3S,8S,10R)-10-(2,3-Dihydroxy-3-methylbutyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-(2-methylbutanoyl)-7,12-dioxo-4-oxatricyclo[6.3.1.01,5]dodec-5-en-6-yl]hexanoic acid
4H-3a,7-Methanocycloocta[b]furan-9-propanoic acid, 5-(2,3-dihydroxy-3-methylbutyl)-2,3,5,6,7,8-hexahydro-2-(1-hydroxy-1-methylethyl)-6,6-dimethyl-7-(2-methyl-1-oxobutyl)-8,10-dioxo-β-propyl-, (2S,3 aS,5R,7S)- [ACD/Index Name]
4H-3a,7-methanocycloocta[b]furan-9-propanoic acid, 5-(2,3-dihydroxy-3-methylbutyl)-2,3,5,6,7,8-hexahydro-2-(1-hydroxy-1-methylethyl)-6,6-dimethyl-7-(2-methyl-1-oxobutyl)-8,10-dioxo-β-propyl-, (2S,3aS,5R,7S)-
Acide 3-[(1S,3S,8S,10R)-10-(2,3-dihydroxy-3-méthylbutyl)-3-(2-hydroxy-2-propanyl)-9,9-diméthyl-8-(2-méthylbutanoyl)-7,12-dioxo-4-oxatricyclo[6.3.1.01,5]dodéc-5-én-6-yl]hexanoïque [French] [ACD/IUPAC Name]
Sundaicumone A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 744.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 124.0±6.0 kJ/mol
Flash Point: 231.9±26.4 °C
Index of Refraction: 1.552
Molar Refractivity: 151.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 20.51
ACD/KOC (pH 5.5): 140.03
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.26
Polar Surface Area: 158 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 475.4±5.0 cm3

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